CID 131792953

Cl(i-12:0/i-12:0/i-19:0/18:2(9z,11z))

Structural Information

Molecular Formula
C70H132O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C70H132O17P2/c1-8-9-10-11-12-13-14-15-16-19-23-26-29-39-46-53-69(74)86-65(57-80-67(72)51-44-37-28-25-22-20-17-18-21-24-27-34-41-48-61(2)3)59-84-88(76,77)82-55-64(71)56-83-89(78,79)85-60-66(87-70(75)54-47-40-33-31-36-43-50-63(6)7)58-81-68(73)52-45-38-32-30-35-42-49-62(4)5/h13-16,61-66,71H,8-12,17-60H2,1-7H3,(H,76,77)(H,78,79)/b14-13-,16-15-/t64-,65-,66-/m1/s1
InChIKey
JVFIXIHKOHRSNJ-YJAUXIJWSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1306.8939 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1307.9012 412.3
[M+Na]+ 1329.8831 407.1
[M-H]- 1305.8866 408.8
[M+NH4]+ 1324.9277 433.7
[M+K]+ 1345.8571 422.9
[M+H-H2O]+ 1289.8912 395.4
[M+HCOO]- 1351.8921 385.2
[M+CH3COO]- 1365.9078 361.6
[M+Na-2H]- 1327.8686 378.6
[M]+ 1306.8934 433.8
[M]- 1306.8944 433.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.